BioD PNPI Git Repos - alexxy/gromacs.git/history - src/gromacs/mdlib/sim

biod.pnpi.spb.ru / alexxy / gromacs.git / history

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.cpp

2019-07-31	Szilárd Páll	Store wcycle pointer in nonbonded_verlet_t	blob \| commitdiff \| raw
2019-07-31	Szilárd Páll	Fixes for F buffer ops change	blob \| commitdiff \| raw \| diff to current
2019-07-31	Szilárd Páll	Move cycle counting into the GPU bonded module	blob \| commitdiff \| raw \| diff to current
2019-07-31	Szilárd Páll	Move end of step GPU task launches to a function	blob \| commitdiff \| raw \| diff to current
2019-07-28	Berk Hess	Removed generalized reaction-field	blob \| commitdiff \| raw \| diff to current
2019-07-19	Alan Gray	F buffer operations in CUDA	blob \| commitdiff \| raw \| diff to current
2019-07-11	Szilárd Páll	Use HostVector for Grid/GridSet data need on-GPU	blob \| commitdiff \| raw \| diff to current
2019-07-01	Szilárd Páll	Refactor tracking of GPU short-range work/skipping	blob \| commitdiff \| raw \| diff to current
2019-07-01	Alan Gray	Bug fix and simplification for CUDA X Buffer Ops	blob \| commitdiff \| raw \| diff to current
2019-06-30	Szilárd Páll	Create dedicated subcounter for nonbonded FEP	blob \| commitdiff \| raw \| diff to current
2019-06-28	Szilárd Páll	Separate CPU NB kernel and buffer clearing subcounters	blob \| commitdiff \| raw \| diff to current
2019-06-28	Magnus Lundborg	Fused GPU bonded kernels	blob \| commitdiff \| raw \| diff to current
2019-06-19	Berk Hess	Refactor PME atom handling	blob \| commitdiff \| raw \| diff to current
2019-06-18	Berk Hess	Make forcerec const in dispatchNonbondedKernel()	blob \| commitdiff \| raw \| diff to current
2019-05-10	Alan Gray	Position buffer ops in CUDA	blob \| commitdiff \| raw \| diff to current
2019-05-04	Berk Hess	Remove PME exclusion correction	blob \| commitdiff \| raw \| diff to current
2019-05-03	Berk Hess	Convert manage_threading_t and gmx_enerdata_t to C++	blob \| commitdiff \| raw \| diff to current
2019-04-18	Berk Hess	Remove charge groups from domdec and localtop	blob \| commitdiff \| raw \| diff to current
2019-04-18	Mark Abraham	Move pull work struct out of inputrec	blob \| commitdiff \| raw \| diff to current
2019-04-16	Szilárd Páll	Move functions operating on enerdata out of force.cpp	blob \| commitdiff \| raw \| diff to current
2019-04-16	Szilárd Páll	Group scheme related cleanup	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Make ImdSession into a Pimpl-ed class with factory...	blob \| commitdiff \| raw \| diff to current
2019-04-10	Mark Abraham	Reform IMD module	blob \| commitdiff \| raw \| diff to current
2019-04-03	Mark Abraham	Initial deactivation of group scheme.	blob \| commitdiff \| raw \| diff to current
2019-04-02	Paul Bauer	Refactor gmx_group_t to SimulationAtomGroups	blob \| commitdiff \| raw \| diff to current
2019-03-28	Berk Hess	Extract nbnxm PairlistSets	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Moving put_atoms_in_box_omp() to pbc.h	blob \| commitdiff \| raw \| diff to current
2019-03-27	Prashanth Kanduri	Getting rid of use_GPU(nbv) function	blob \| commitdiff \| raw \| diff to current
2019-03-26	Szilárd Páll	do_force_cutsVERLET cleanup	blob \| commitdiff \| raw \| diff to current
2019-03-19	Mark Abraham	Update ElectricField module	blob \| commitdiff \| raw \| diff to current
2019-03-19	Prashanth Kanduri	Move initialize_lambdas(...) to state	blob \| commitdiff \| raw \| diff to current
2019-03-18	Prashanth Kanduri	Moving do_constraints_first(...) to constr.h	blob \| commitdiff \| raw \| diff to current
2019-03-15	Berk Hess	Change nbnxn_search to class PairSearch	blob \| commitdiff \| raw \| diff to current
2019-03-13	Szilárd Páll	Reorganize search-time code in do_force_cutsVERLET	blob \| commitdiff \| raw \| diff to current
2019-03-13	Szilárd Páll	Add haveGpuBondedWork flag to PpForceWorkload	blob \| commitdiff \| raw \| diff to current
2019-03-13	Szilárd Páll	Start modularizing force workload setup	blob \| commitdiff \| raw \| diff to current
2019-03-07	Mark Abraham	Eliminate mdlib/mdrun.h	blob \| commitdiff \| raw \| diff to current
2019-03-06	Mark Abraham	Revert "Eliminate mdlib/mdrun.h"	blob \| commitdiff \| raw \| diff to current
2019-03-06	Mark Abraham	Eliminate mdlib/mdrun.h	blob \| commitdiff \| raw \| diff to current
2019-03-04	Paul Bauer	Merge "Merge branch release-2019"	blob \| commitdiff \| raw \| diff to current
2019-03-02	Szilárd Páll	Encapsulate force output setup in do_force_*	blob \| commitdiff \| raw \| diff to current
2019-03-02	Mark Abraham	Merge branch release-2019	blob \| commitdiff \| raw \| diff to current
2019-03-01	Szilárd Páll	Clarify force buffer setup code in do_force	blob \| commitdiff \| raw \| diff to current
2019-02-28	Berk Hess	Use unique_ptr in nonbonded_verlet_t	blob \| commitdiff \| raw \| diff to current
2019-02-27	Berk Hess	Collect dispersion correction code	blob \| commitdiff \| raw \| diff to current
2019-02-26	Prashanth Kanduri	Moving finish_run(...) to runner.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-25	Prashanth Kanduri	Moving do_pbc_mtop(...) functions to pbcutils from...	blob \| commitdiff \| raw \| diff to current
2019-02-25	Mark Abraham	Move code out of sim_util.cpp	blob \| commitdiff \| raw \| diff to current
2019-02-23	Berk Hess	Move all nbnxm pruning details into module	blob \| commitdiff \| raw \| diff to current
2019-02-23	Berk Hess	Hide internals of nbnxm parlist	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Move free-energy kernel dispatch into nbnxm module	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Clean up nbnxm enums	blob \| commitdiff \| raw \| diff to current
2019-02-21	Berk Hess	Simplify make_pairlist() call signature	blob \| commitdiff \| raw \| diff to current
2019-02-20	Berk Hess	Add havePPDomainDecomposition()	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge "Merge branch 'release-2019' into master"	blob \| commitdiff \| raw \| diff to current
2019-02-20	Berk Hess	Refactor DLB region handling	blob \| commitdiff \| raw \| diff to current
2019-02-20	Paul Bauer	Merge branch 'release-2019' into master	blob \| commitdiff \| raw \| diff to current
2019-02-17	Berk Hess	Use enum class for nbnxm locality	blob \| commitdiff \| raw \| diff to current
2019-02-17	Berk Hess	Move nbnxm details from sim_util.cpp to module	blob \| commitdiff \| raw \| diff to current
2019-02-16	Berk Hess	Move nbnxn files to nbnxm directory	blob \| commitdiff \| raw \| diff to current
2019-02-13	Mark Abraham	Make EnergyOutput wrapper class	blob \| commitdiff \| raw \| diff to current
2019-02-04	Roland Schulz	Rename all source files from - to _ for consistency.	blob \| commitdiff \| raw \| diff to current
2019-02-02	Roland Schulz	Renamed listed-forces to listed_forces	blob \| commitdiff \| raw \| diff to current
2019-01-30	Mark Abraham	Merge remote branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-30	Szilárd Páll	Fix double-increment of GPU NB launch subcounter	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2019-01-23	Roland Schulz	Merge release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2019-01-22	Berk Hess	Convert NbnxnPairlistGpu to C++	blob \| commitdiff \| raw \| diff to current
2019-01-22	Mark Abraham	Remove init_md and improve init_em	blob \| commitdiff \| raw \| diff to current
2019-01-21	Mark Abraham	Clean up initialize_lambdas	blob \| commitdiff \| raw \| diff to current
2019-01-21	Kevin Boyd	Convert gmx_update_t to C++	blob \| commitdiff \| raw \| diff to current
2019-01-07	Mark Abraham	Finish removing group-scheme all-vs-all support	blob \| commitdiff \| raw \| diff to current
2019-01-06	Kevin Boyd	Convert t_vcm to C++, plugging a memory leak	blob \| commitdiff \| raw \| diff to current
2019-01-04	Berk Hess	Split nbnxn pairlist types for CPU and GPU	blob \| commitdiff \| raw \| diff to current
2018-12-31	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-19	Paul Bauer	Merge "Merge release-2019 branch into master"	blob \| commitdiff \| raw \| diff to current
2018-12-18	Szilárd Páll	Merge release-2019 branch into master	blob \| commitdiff \| raw \| diff to current
2018-12-17	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-12-13	Szilárd Páll	Avoid spurious timing in bonded GPU launch subcounter	blob \| commitdiff \| raw \| diff to current
2018-12-11	Szilárd Páll	Tweak the bonded GPU energy copy/wait operations	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Add Bonded GPU launch overhead cycle subcounter	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Swap the order of GPU bonded and nonbonded launch	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Fix conditional in nonlocal nbnxn GPU work skipping	blob \| commitdiff \| raw \| diff to current
2018-12-06	Szilárd Páll	Split nbnxn input copy and kernel launch	blob \| commitdiff \| raw \| diff to current
2018-12-03	Mark Abraham	Move responsibility for PME reduction to its module	blob \| commitdiff \| raw \| diff to current
2018-11-28	Mark Abraham	Introduce GpuBonded	blob \| commitdiff \| raw \| diff to current
2018-11-26	Paul Bauer	Fix newline printing in -v output	blob \| commitdiff \| raw \| diff to current
2018-11-22	Mark Abraham	Introduce PpForceWorkload	blob \| commitdiff \| raw \| diff to current
2018-11-21	Paul Bauer	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-11-20	Mark Abraham	Merge "Merge release-2019 into master"	blob \| commitdiff \| raw \| diff to current
2018-11-16	Roland Schulz	Merge release-2019 into master	blob \| commitdiff \| raw \| diff to current
2018-10-31	Jonathan Vincent	Add CUDA bonded kernels	blob \| commitdiff \| raw \| diff to current
2018-10-26	Mark Abraham	Merge branch release-2018 into release-2019	blob \| commitdiff \| raw \| diff to current
2018-10-25	Mark Abraham	Introduce ArrayRefWithPadding	blob \| commitdiff \| raw \| diff to current
2018-10-21	Berk Hess	Fix mdrun start/end time print	blob \| commitdiff \| raw \| diff to current
2018-10-12	Berk Hess	Implement assigning bondeds to the GPU	blob \| commitdiff \| raw \| diff to current
2018-10-08	Mark Abraham	Implement PaddedVector	blob \| commitdiff \| raw \| diff to current
2018-10-01	Mark Abraham	Fix gcc-8 warnings about strings	blob \| commitdiff \| raw \| diff to current
2018-09-29	Berk Hess	Add UpdateGroupsCog to DD	blob \| commitdiff \| raw \| diff to current
2018-09-25	Pascal Merz	Remove unnecessary functionality from do_rerun	blob \| commitdiff \| raw \| diff to current
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